Spis treści

  1. Wykorzystane biblioteki
  2. Kod zapewniający powtarzalność
  3. Wczytanie danych z pliku
  4. Wstępne czyszczenie danych
  5. Kod przetwarzający brakujące dane
  6. Podsumowanie wartości w kolumnach
  7. Zliczenie 50 najpopularniejszych
  8. Korelacje między zmiennymi
  9. Liczba przypadków dla każdej z klas
  10. Wykresy rozkładu liczby atomów i elektronów
  11. Klasy z największą niezgodnością liczby atomów i elektronów
  12. Rozkład wartości kolumn part_01
  13. Interaktywny wykres
  14. Przewidywanie liczby elektronów i atomów na podstawie innych kolumn
  15. Klasyfikator

Posumowanie analizy zbioru danych

W danych znajdowało się bardzo dużo wartości NA. W obliczeniach w zależności co było liczone zostały one zamienione lub pominięte - szczególnie podczas obliczania korelacji (sposob obsługi wartości NA podczas obliczania korelacji został opisany w punkcie 5).

Zauważono także, że kolumny fo_col fc_col zawierają tylko 1 wartość. Powinny one zostać usunięte ze zbioru przy próbie utworzenia klasyfikatora.

Podczas rysowania wykresów dla kolumn zaczynających się od part_01 zauważono, że dużo wartości jest skupionych w okolicy zera.

Została podjęta próba wykonania klasyfikatora, ale niestety nie zakończyła się powodzeniem. W ostatnim punkcie zostały opisane podjęte kroki, które zostały podjęte oraz napotkane blędy.

Wykorzystane biblioteki

library(knitr)
library(ggplot2)
library(dplyr)
library(ggExtra)
library(caret)
library(corrplot)
library(plotly)

Kod zapewniający powtarzalność

Wczytanie danych z pliku

Wczytanie danych z pliku.

rawData <- data.table::fread("all_summary.csv", header="auto",sep="auto")
## Warning in data.table::fread("all_summary.csv", header = "auto", sep
## = "auto"): Bumped column 6 to type character on data row 13920, field
## contains '260G'. Coercing previously read values in this column from
## logical, integer or numeric back to character which may not be lossless;
## e.g., if '00' and '000' occurred before they will now be just '0', and
## there may be inconsistencies with treatment of ',,' and ',NA,' too (if they
## occurred in this column before the bump). If this matters please rerun and
## set 'colClasses' to 'character' for this column. Please note that column
## type detection uses a sample of 1,000 rows (100 rows at 10 points) so
## hopefully this message should be very rare. If reporting to datatable-help,
## please rerun and include the output from verbose=TRUE.

Załadowano 591042 wierszy, które mają 412 zmiennych.

Usuwanie z danych wiersze posiadające wartość zmiennej res_name równą: “UNK”, “UNX”, “UNL”, “DUM”, “N”, “BLOB”, “ALA”, “ARG” ,“ASN”, “ASP”, “CYS”, “GLN”, “GLU”, “GLY”, “HIS”, “ILE”, “LEU”, “LYS”, “MET”, “MSE”, “PHE”, “PRO”, “SEC”, “SER”, “THR”, “TRP”, “TYR”, “VAL”, “DA”, “DG”, “DT”, “DC”, “DU”, “A”, “G”, “T”, “C”, “U”, “HOH”, “H20”, “WAT” lub “NAN

Zliczenie 50 najpopularniejszych

nrow(rawData)
## [1] 591042
popular <- rawData[ , .N, by = res_name]
popular <- popular[order(-N)]
popular <- popular[1:50]
pop_names <- popular$res_name
rawData <- select(filter(rawData, res_name %in% pop_names),matches("*"))
nrow(rawData)
## [1] 382720

Wstępne czyszczenie danych

selectedData  <-  selectedData  <-  rawData %>% filter(!(res_name %in% c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG" ,"ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT", "NAN")))
pdb_code_res_name  <-  selectedData

Podsumowanie wartości w kolumnach

blob_coverage res_coverage title pdb_code res_name res_id chain_id blob_volume_coverage blob_volume_coverage_second res_volume_coverage res_volume_coverage_second local_res_atom_count local_res_atom_non_h_count local_res_atom_non_h_occupancy_sum local_res_atom_non_h_electron_sum local_res_atom_non_h_electron_occupancy_sum local_res_atom_C_count local_res_atom_N_count local_res_atom_O_count local_res_atom_S_count dict_atom_non_h_count dict_atom_non_h_electron_sum dict_atom_C_count dict_atom_N_count dict_atom_O_count dict_atom_S_count skeleton_data skeleton_cycle_4 skeleton_diameter skeleton_cycle_6 skeleton_cycle_7 skeleton_closeness_006_008 skeleton_closeness_002_004 skeleton_cycle_3 skeleton_avg_degree skeleton_closeness_004_006 skeleton_closeness_010_012 skeleton_closeness_012_014 skeleton_edges skeleton_radius skeleton_cycle_8_plus skeleton_closeness_020_030 skeleton_deg_5_plus skeleton_closeness_016_018 skeleton_closeness_008_010 skeleton_closeness_018_020 skeleton_average_clustering skeleton_closeness_040_050 skeleton_closeness_014_016 skeleton_center skeleton_closeness_000_002 skeleton_density skeleton_closeness_030_040 skeleton_deg_4 skeleton_deg_0 skeleton_deg_1 skeleton_deg_2 skeleton_deg_3 skeleton_graph_clique_number skeleton_nodes skeleton_cycles skeleton_cycle_5 skeleton_closeness_050_plus skeleton_periphery local_volume local_electrons local_mean local_std local_min local_max local_max_over_std local_skewness local_cut_by_mainchain_volume local_near_cut_count_C local_near_cut_count_other local_near_cut_count_S local_near_cut_count_O local_near_cut_count_N part_00_shape_segments_count part_00_density_segments_count part_00_volume part_00_electrons part_00_mean part_00_std part_00_max part_00_max_over_std part_00_skewness part_00_parts part_00_shape_O3 part_00_shape_O4 part_00_shape_O5 part_00_shape_FL part_00_shape_O3_norm part_00_shape_O4_norm part_00_shape_O5_norm part_00_shape_FL_norm part_00_shape_I1 part_00_shape_I2 part_00_shape_I3 part_00_shape_I4 part_00_shape_I5 part_00_shape_I6 part_00_shape_I1_norm part_00_shape_I2_norm part_00_shape_I3_norm part_00_shape_I4_norm part_00_shape_I5_norm part_00_shape_I6_norm part_00_shape_M000 part_00_shape_CI part_00_shape_E3_E1 part_00_shape_E2_E1 part_00_shape_E3_E2 part_00_shape_sqrt_E1 part_00_shape_sqrt_E2 part_00_shape_sqrt_E3 part_00_density_O3 part_00_density_O4 part_00_density_O5 part_00_density_FL part_00_density_O3_norm part_00_density_O4_norm part_00_density_O5_norm part_00_density_FL_norm part_00_density_I1 part_00_density_I2 part_00_density_I3 part_00_density_I4 part_00_density_I5 part_00_density_I6 part_00_density_I1_norm part_00_density_I2_norm part_00_density_I3_norm part_00_density_I4_norm part_00_density_I5_norm part_00_density_I6_norm part_00_density_M000 part_00_density_CI part_00_density_E3_E1 part_00_density_E2_E1 part_00_density_E3_E2 part_00_density_sqrt_E1 part_00_density_sqrt_E2 part_00_density_sqrt_E3 part_00_shape_Z_7_3 part_00_shape_Z_0_0 part_00_shape_Z_7_0 part_00_shape_Z_7_1 part_00_shape_Z_3_0 part_00_shape_Z_5_2 part_00_shape_Z_6_1 part_00_shape_Z_3_1 part_00_shape_Z_6_0 part_00_shape_Z_2_1 part_00_shape_Z_6_3 part_00_shape_Z_2_0 part_00_shape_Z_6_2 part_00_shape_Z_5_0 part_00_shape_Z_5_1 part_00_shape_Z_4_2 part_00_shape_Z_1_0 part_00_shape_Z_4_1 part_00_shape_Z_7_2 part_00_shape_Z_4_0 part_00_density_Z_7_3 part_00_density_Z_0_0 part_00_density_Z_7_0 part_00_density_Z_7_1 part_00_density_Z_3_0 part_00_density_Z_5_2 part_00_density_Z_6_1 part_00_density_Z_3_1 part_00_density_Z_6_0 part_00_density_Z_2_1 part_00_density_Z_6_3 part_00_density_Z_2_0 part_00_density_Z_6_2 part_00_density_Z_5_0 part_00_density_Z_5_1 part_00_density_Z_4_2 part_00_density_Z_1_0 part_00_density_Z_4_1 part_00_density_Z_7_2 part_00_density_Z_4_0 part_01_shape_segments_count part_01_density_segments_count part_01_volume part_01_electrons part_01_mean part_01_std part_01_max part_01_max_over_std part_01_skewness part_01_parts part_01_shape_O3 part_01_shape_O4 part_01_shape_O5 part_01_shape_FL part_01_shape_O3_norm part_01_shape_O4_norm part_01_shape_O5_norm part_01_shape_FL_norm part_01_shape_I1 part_01_shape_I2 part_01_shape_I3 part_01_shape_I4 part_01_shape_I5 part_01_shape_I6 part_01_shape_I1_norm part_01_shape_I2_norm part_01_shape_I3_norm part_01_shape_I4_norm part_01_shape_I5_norm part_01_shape_I6_norm part_01_shape_M000 part_01_shape_CI part_01_shape_E3_E1 part_01_shape_E2_E1 part_01_shape_E3_E2 part_01_shape_sqrt_E1 part_01_shape_sqrt_E2 part_01_shape_sqrt_E3 part_01_density_O3 part_01_density_O4 part_01_density_O5 part_01_density_FL part_01_density_O3_norm part_01_density_O4_norm part_01_density_O5_norm part_01_density_FL_norm part_01_density_I1 part_01_density_I2 part_01_density_I3 part_01_density_I4 part_01_density_I5 part_01_density_I6 part_01_density_I1_norm part_01_density_I2_norm part_01_density_I3_norm part_01_density_I4_norm part_01_density_I5_norm part_01_density_I6_norm part_01_density_M000 part_01_density_CI part_01_density_E3_E1 part_01_density_E2_E1 part_01_density_E3_E2 part_01_density_sqrt_E1 part_01_density_sqrt_E2 part_01_density_sqrt_E3 part_01_shape_Z_7_3 part_01_shape_Z_0_0 part_01_shape_Z_7_0 part_01_shape_Z_7_1 part_01_shape_Z_3_0 part_01_shape_Z_5_2 part_01_shape_Z_6_1 part_01_shape_Z_3_1 part_01_shape_Z_6_0 part_01_shape_Z_2_1 part_01_shape_Z_6_3 part_01_shape_Z_2_0 part_01_shape_Z_6_2 part_01_shape_Z_5_0 part_01_shape_Z_5_1 part_01_shape_Z_4_2 part_01_shape_Z_1_0 part_01_shape_Z_4_1 part_01_shape_Z_7_2 part_01_shape_Z_4_0 part_01_density_Z_7_3 part_01_density_Z_0_0 part_01_density_Z_7_0 part_01_density_Z_7_1 part_01_density_Z_3_0 part_01_density_Z_5_2 part_01_density_Z_6_1 part_01_density_Z_3_1 part_01_density_Z_6_0 part_01_density_Z_2_1 part_01_density_Z_6_3 part_01_density_Z_2_0 part_01_density_Z_6_2 part_01_density_Z_5_0 part_01_density_Z_5_1 part_01_density_Z_4_2 part_01_density_Z_1_0 part_01_density_Z_4_1 part_01_density_Z_7_2 part_01_density_Z_4_0 part_02_shape_segments_count part_02_density_segments_count part_02_volume part_02_electrons part_02_mean part_02_std part_02_max part_02_max_over_std part_02_skewness part_02_parts part_02_shape_O3 part_02_shape_O4 part_02_shape_O5 part_02_shape_FL part_02_shape_O3_norm part_02_shape_O4_norm part_02_shape_O5_norm part_02_shape_FL_norm part_02_shape_I1 part_02_shape_I2 part_02_shape_I3 part_02_shape_I4 part_02_shape_I5 part_02_shape_I6 part_02_shape_I1_norm part_02_shape_I2_norm part_02_shape_I3_norm part_02_shape_I4_norm part_02_shape_I5_norm part_02_shape_I6_norm part_02_shape_M000 part_02_shape_CI part_02_shape_E3_E1 part_02_shape_E2_E1 part_02_shape_E3_E2 part_02_shape_sqrt_E1 part_02_shape_sqrt_E2 part_02_shape_sqrt_E3 part_02_density_O3 part_02_density_O4 part_02_density_O5 part_02_density_FL part_02_density_O3_norm part_02_density_O4_norm part_02_density_O5_norm part_02_density_FL_norm part_02_density_I1 part_02_density_I2 part_02_density_I3 part_02_density_I4 part_02_density_I5 part_02_density_I6 part_02_density_I1_norm part_02_density_I2_norm part_02_density_I3_norm part_02_density_I4_norm part_02_density_I5_norm part_02_density_I6_norm part_02_density_M000 part_02_density_CI part_02_density_E3_E1 part_02_density_E2_E1 part_02_density_E3_E2 part_02_density_sqrt_E1 part_02_density_sqrt_E2 part_02_density_sqrt_E3 part_02_shape_Z_7_3 part_02_shape_Z_0_0 part_02_shape_Z_7_0 part_02_shape_Z_7_1 part_02_shape_Z_3_0 part_02_shape_Z_5_2 part_02_shape_Z_6_1 part_02_shape_Z_3_1 part_02_shape_Z_6_0 part_02_shape_Z_2_1 part_02_shape_Z_6_3 part_02_shape_Z_2_0 part_02_shape_Z_6_2 part_02_shape_Z_5_0 part_02_shape_Z_5_1 part_02_shape_Z_4_2 part_02_shape_Z_1_0 part_02_shape_Z_4_1 part_02_shape_Z_7_2 part_02_shape_Z_4_0 part_02_density_Z_7_3 part_02_density_Z_0_0 part_02_density_Z_7_0 part_02_density_Z_7_1 part_02_density_Z_3_0 part_02_density_Z_5_2 part_02_density_Z_6_1 part_02_density_Z_3_1 part_02_density_Z_6_0 part_02_density_Z_2_1 part_02_density_Z_6_3 part_02_density_Z_2_0 part_02_density_Z_6_2 part_02_density_Z_5_0 part_02_density_Z_5_1 part_02_density_Z_4_2 part_02_density_Z_1_0 part_02_density_Z_4_1 part_02_density_Z_7_2 part_02_density_Z_4_0 fo_col fc_col weight_col grid_space solvent_radius solvent_opening_radius resolution_max_limit resolution FoFc_mean FoFc_std FoFc_square_std FoFc_min FoFc_max part_step_FoFc_std_min part_step_FoFc_std_max part_step_FoFc_std_step
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Qu.: 4.608 1st Qu.: 5.583 1st Qu.: 2.220 1st Qu.: 9.640 1st Qu.: 7.067 1st Qu.: 7.110 1st Qu.: 6.001 1st Qu.: 5.160 1st Qu.: 6.420 1st Qu.: 7.381 1st Qu.:1.424 1st Qu.: 5.756 1st Qu.: 8.324 1st Qu.: 2.835 Class :character Class :character NA’s:382720 1st Qu.:0.2 1st Qu.:1.9 1st Qu.:1.4 1st Qu.:1 1st Qu.:1.7981 1st Qu.:-4.940e-11 1st Qu.:0.09074 1st Qu.:0.0082333 1st Qu.: -0.85243 1st Qu.: 1.18158 1st Qu.:2.8 1st Qu.:4.05 1st Qu.:0.5
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295.70 Median : 6.5960 Median :0.0188882 Median :0.0995966 Median :0 Median : 0.89115 Median : 7.217 Median :0.176351 Median : 0.0000 Median : 2.000 Median :0.00000 Median :0.0000 Median : 1.000 Median : 1.000 Median : 15 Median : 15 Median : 12.02 Median : 6.549 Median :0.5214 Median :0.12364 Median : 0.8911 Median : 7.217 Median :0.1131 Median : 1.000 Median : 67822 Median :1.182e+09 Median :5.852e+12 Median :1.311e+10 Median :0.3289 Median :0.02775 Median :0.000651 Median : 0.00299 Median :4.389e+06 Median :3.082e+12 Median :7.336e+12 Median :6.924e+09 Median :1.628e+09 Median :1.307e+11 Median : 0.16545 Median : 0.00401 Median : 0.012 Median : 0.00160 Median : 0.00047 Median : 0.0250 Median : 1502 Median : -0.00003 Median :0.221290 Median :0.437798 Median :0.62438 Median : 5.139 Median : 3.2601 Median : 2.4943 Median : 33818 Median :2.898e+08 Median :6.953e+11 Median : 2.817e+09 Median : 0.52032 Median : 0.069643 Median : 0.002506 Median : 0.0092 Median :2.022e+06 Median :6.577e+11 Median :1.517e+12 Median : 1.593e+09 Median :5.018e+08 Median :3.014e+10 Median : 0.4164 Median : 0.027 Median : 0.1 Median : 0.0053 Median : 0.0021 Median : 0.096 Median : 818.66 Median : -0.00003 Median :0.226755 Median :0.442121 Median :0.63064 Median : 4.793 Median : 3.0370 Median : 2.3424 Median : 22.648 Median : 18.936 Median : 8.3751 Median : 14.703 Median : 9.1225 Median : 21.60 Median : 17.215 Median : 16.182 Median : 8.58796 Median : 25.764 Median : 26.180 Median : 19.605 Median : 23.186 Median : 9.7107 Median : 17.733 Median : 26.902 Median :1.4535 Median : 22.994 Median : 19.633 Median : 12.63157 Median : 16.248 Median : 13.9801 Median : 6.9164 Median : 11.398 Median : 6.6260 Median : 15.333 Median : 13.9969 Median : 10.991 Median : 6.50481 Median : 19.4641 Median : 19.5034 Median : 15.4311 Median : 17.8965 Median : 7.9754 Median : 13.068 Median : 20.5704 Median :1.4430 Median : 18.3349 Median : 14.573 Median : 11.24994 Median : 9.0 Median : 9.0 Median : 8.728 Median : 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:144.347 Max. :196.177 Max. :4.242 Max. :147.993 Max. :177.860 Max. :111.218 Max. :38465.0 Max. :38465.0 Max. :693.432 Max. :209.243 Max. :9.7635 Max. :8.07162 Max. :35.3415 Max. :133.748 Max. :8.40940 Max. :26.000 Max. :357504080 Max. :1.083e+16 Max. :9.180e+22 Max. : 7.002e+19 Max. :19.100 Max. :21.693 Max. :6.418 Max. :2018.538 Max. :2.339e+12 Max. :2.288e+23 Max. :4.151e+24 Max. : 6.131e+19 Max. :5.550e+19 Max. :5.812e+20 Max. :451.270 Max. :13856.090 Max. :194700.71 Max. :2016.395 Max. :2014.966 Max. :5890.923 Max. :86679 Max. : 111.952 Max. :1.000 Max. :1.000 Max. :1.000 Max. :66.518 Max. :33.307 Max. :16.080 Max. :127421037 Max. :1.258e+15 Max. :3.043e+21 Max. : 2.696e+18 Max. :38.793 Max. :115.548 Max. :113.049 Max. :20661.910 Max. :8.190e+11 Max. :1.013e+22 Max. :5.245e+23 Max. : 1.414e+18 Max. :1.291e+18 Max. :7.371e+19 Max. :1857.550 Max. :302224.54 Max. :3300967 Max. :20641.982 Max. :20628.696 Max. :49261.82 Max. :26155.435 Max. : 122.999 Max. :0.996 Max. :1.000 Max. :1.000 Max. :66.847 Max. :32.354 Max. :16.171 Max. :315.09 Max. :143.851 Max. :168.255 Max. :230.996 Max. :138.562 Max. :270.393 Max. :270.917 Max. :190.719 Max. :170.252 Max. :238.99 Max. :359.940 Max. :172.342 Max. :340.333 Max. :160.224 Max. :229.267 Max. :321.541 Max. :5.053 Max. :277.450 Max. :290.498 Max. :168.036 Max. :186.414 Max. :79.020 Max. :122.981 Max. :149.753 Max. :83.378 Max. :155.966 Max. :153.300 Max. :113.029 Max. :115.151 Max. :141.230 Max. :220.947 Max. :95.091 Max. :185.107 Max. :111.319 Max. :138.170 Max. :191.166 Max. :5.051 Max. :144.656 Max. :170.162 Max. :107.269 NA NA NA Max. :0.2 Max. :1.9 Max. :1.4 Max. :1 Max. :8.9997 Max. : 3.621e-07 Max. :0.79747 Max. :0.6359637 Max. : -0.01075 Max. :45.26153 Max. :2.8 Max. :4.05 Max. :0.5
NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA’s :1 NA NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA’s :7 NA NA NA NA NA NA NA NA NA’s :6 NA NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA’s :3393 NA NA NA NA NA NA NA NA NA’s :12 NA NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA’s :23915 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA

Korelacje między zmiennymi

Do obliczenia korelacji użytko funkcji >cor< z parametrem >use = “pairwise.complete.obs<, który ignoruje w obliczeniach korelacji dla danej pary wartości NA.

Podczas obliczania korelacji zauważono, że dla wszystkich kolumn part_XX jest ona bardzo podobna. W przedstawionej graficznej reprezentacji korelacji zabrano zmienne z part_01, by ograniczyć liczbę danych. Poza kolumnami part_01 w macierzy widzimy kolumy local_res_atom_non_h_electron_sum, local_res_atom_non_h_count, solvent_mask_count, void_mask_count, modeled_mask_count, solvent_ratio. Wybrano takie kolumny, ponieważ te kolumny będą brały w wyznaczaniu klasyfikatora.

Zmienne zostały posortowane wg algorytmu “FPC” (First Principal Component).

correlation_data  <- cor(data, use = "pairwise.complete.obs")
corrplot(correlation_data, method = "color", tl.cex = 0.4, order = "FPC", tl.col="black")

Liczba przypadków dla każdej z klas

count class
1587 SAH
1589 GDP
1594 PLP
1596 NO3
1602 FE
1609 ACY
1637 NI
1647 SF4
1656 TRS
1905 PGE
1917 HEC
1933 EPE
2084 FMN
2106 NDP
2127 BR
2136 1PE
2183 COA
2296 ATP
2353 CU
2697 MES
2768 PG4
2841 MAN
2918 FMT
3221 MPD
3242 CD
3505 NAP
3509 MLY
3819 ADP
4215 MN
4501 NAD
4555 FAD
4706 K
4784 CLA
4987 PEG
6317 IOD
6633 DMS
8096 ACT
9613 NA
11090 PO4
11192 HEM
14779 MG
19826 ZN
21038 CA
23223 CL
26360 NAG
30825 EDO
40606 GOL
56572 SO4

Wykresy rozkładu liczby atomów i elektronów

Rozkład atomów

Rozkład elektronów

Klasy z największą niezgodnością liczby atomów i elektronów

Klasy z największą niezgodnością liczby atomów

res_name local_res_atom_non_h_count dict_atom_non_h_count odds
NAG 369564 395400 25836
CLA 285867 310960 25093
1PE 28487 34176 5689
MLY 37453 42108 4655
NAP 163742 168240 4498
COA 100779 104784 4005
NAD 194945 198044 3099
PG4 33094 35984 2890
MAN 31551 34092 2541
NDP 99007 101088 2081

Klasy z największą niezgodnością liczby elektronów

res_name local_res_atom_non_h_electron_sum dict_atom_non_h_electron_sum odds
NAG 2508452 2715080 206628
CLA 1809084 1961440 152356
1PE 191894 230688 38794
MLY 238696 273702 35006
NAP 1217531 1247780 30249
COA 764523 794612 30089
NAD 1406030 1426817 20787
MAN 218316 238644 20328
PG4 224042 243584 19542
NDP 735538 749736 14198

Rozkład wartości kolumn part_01

Sekcja przedstawia rozkład wartości wszystkich kolumn zaczynających się od part_01

Usunięto wartości NA dla każdej kolumny z osobna. Nie zostały zamienione na wartość 0 by nie zaburzać rozkładu zmiennych.

Na wykresach zaznaczono średnią wartość zmiennej (w formie graficznej oraz liczbowej).

Wykres interaktywny

ggplotly(qplot(local_res_atom_non_h_electron_sum, data=pdb_code_res_name))
## `stat_bin()` using `bins = 30`. Pick better value with `binwidth`.

Przewidywanie liczby elektronów i atomów na podstawie innych kolumn

lm_data <- rawData
lm_data[is.na(lm_data)] <- 0
lm_data <- dplyr::select_if(lm_data, is.numeric)

lm_atom_model <- lm(local_res_atom_non_h_count ~ ., lm_data)
lm_atom_summary <- summary(lm_atom_model)

lm_electron_model <- lm(local_res_atom_non_h_electron_sum ~ ., lm_data)
lm_electron_summary <- summary(lm_electron_model)

Miary dla liczby atomów:
R^2: 0.9999915
RMSEL 0.0390963

Miary dla liczby elektronów:
R^2: 0.9999877
RMSEL 0.3168246

Klasyfikator